GENERAL INFO

Title: 000124139
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/90985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 17 H 18 O 4
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -958.263091632 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.4463 -3.6796 -1.3273 9.3081

Quadrupole moment

XX YY ZZ XY XZ YZ
-148.0816 -123.7777 -125.6915 -15.0573 -4.9703 -0.1582

JOB |

Energies

Energy Value Units
SCF Done: -958.263081944 Eh
Zero-point correction 0.310940 Eh
Thermal correction to Energy 0.330642 Eh
Thermal correction to Enthalpy 0.331586 Eh
Thermal correction to Gibbs Free Energy 0.260537 Eh
Sum of electronic and zero-point Energies -957.952142 Eh
Sum of electronic and thermal Energies -957.932440 Eh
Sum of electronic and thermal Enthalpies -957.931496 Eh
Sum of electronic and thermal Free Energies -958.002545 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-8.7440 3.1902 0.0440 9.3078

Quadrupole moment

XX YY ZZ XY XZ YZ
-153.7957 -120.9295 -125.4469 13.3874 0.0352 -0.1043

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